REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ghy_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 4.467 4.460 0.012 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N -0.084 108.724 108.800 0.013 0.000 2.196 2 G HA2 -0.208 3.758 3.960 0.010 0.000 0.268 2 G HA3 -0.208 3.757 3.960 0.009 0.000 0.268 2 G C -1.278 173.635 174.900 0.021 0.000 0.975 2 G CA 0.630 45.737 45.100 0.013 0.000 0.648 2 G HN 0.187 8.484 8.290 0.013 0.000 0.538 3 L N -0.486 120.754 121.223 0.028 0.000 2.262 3 L HA 0.036 4.402 4.340 0.043 0.000 0.288 3 L C -1.130 175.773 176.870 0.056 0.000 1.035 3 L CA -0.944 53.920 54.840 0.039 0.000 0.820 3 L CB 0.157 42.235 42.059 0.031 0.000 1.204 3 L HN -0.489 7.672 8.230 0.024 0.084 0.424 4 R N 4.585 125.138 120.500 0.089 0.000 2.340 4 R HA 0.282 4.679 4.340 0.096 0.000 0.300 4 R C -0.847 175.518 176.300 0.109 0.000 1.069 4 R CA -2.120 54.057 56.100 0.128 0.000 0.984 4 R CB -0.334 30.106 30.300 0.234 0.000 1.003 4 R HN 0.238 8.902 8.270 0.094 -0.337 0.459 5 P HA -0.228 4.200 4.420 0.014 0.000 0.216 5 P C -0.958 176.323 177.300 -0.033 0.000 1.153 5 P CA 3.000 66.111 63.100 0.018 0.000 0.858 5 P CB -0.433 31.273 31.700 0.010 0.000 0.789 6 L N -5.983 115.202 121.223 -0.062 0.000 2.558 6 L HA 0.001 4.179 4.340 -0.269 0.000 0.225 6 L C 0.269 176.773 176.870 -0.610 0.000 1.128 6 L CA 0.004 54.648 54.840 -0.327 0.000 0.868 6 L CB -0.518 41.304 42.059 -0.393 0.000 1.006 6 L HN -0.339 7.888 8.230 0.032 0.022 0.454 7 F N -3.090 116.860 119.950 -0.000 0.000 2.009 7 F HA -0.180 4.380 4.527 -0.000 -0.032 0.228 7 F C 1.042 176.842 175.800 -0.000 0.000 1.168 7 F CA 2.087 60.087 58.000 -0.000 0.000 1.286 7 F CB 0.491 39.491 39.000 -0.000 0.000 1.725 7 F HN -0.578 7.617 8.300 0.112 0.172 0.418 8 E N 0.562 120.888 120.200 0.209 0.000 2.070 8 E HA -0.370 4.040 4.350 0.099 0.000 0.197 8 E C 2.344 178.980 176.600 0.060 0.000 1.004 8 E CA 3.877 60.340 56.400 0.105 0.000 0.805 8 E CB -0.950 28.798 29.700 0.079 0.000 0.744 8 E HN 0.318 8.842 8.360 0.273 0.000 0.451 9 K N -1.780 118.649 120.400 0.048 0.000 2.281 9 K HA -0.194 4.138 4.320 0.020 0.000 0.203 9 K C 1.432 178.034 176.600 0.004 0.000 1.046 9 K CA 2.136 58.435 56.287 0.020 0.000 0.938 9 K CB -0.234 32.274 32.500 0.013 0.000 0.737 9 K HN -0.406 7.883 8.250 0.065 0.000 0.458 10 K N -3.469 116.928 120.400 -0.005 0.000 2.373 10 K HA 0.113 4.422 4.320 -0.019 0.000 0.202 10 K C -0.457 176.140 176.600 -0.005 0.000 1.025 10 K CA -0.752 55.522 56.287 -0.023 0.000 1.115 10 K CB 0.498 32.958 32.500 -0.066 0.000 0.858 10 K HN -0.552 7.544 8.250 0.003 0.156 0.525 11 S N -1.526 114.185 115.700 0.019 0.000 3.682 11 S HA -0.429 4.118 4.470 0.045 -0.050 0.354 11 S C -1.009 173.617 174.600 0.043 0.000 1.034 11 S CA 1.389 59.609 58.200 0.033 0.000 1.084 11 S CB -1.411 61.800 63.200 0.019 0.000 0.903 11 S HN -0.087 8.020 8.310 0.027 0.219 0.470 12 L N -0.697 120.564 121.223 0.064 0.000 2.331 12 L HA 0.215 4.595 4.340 0.066 0.000 0.275 12 L C -0.861 176.146 176.870 0.229 0.000 1.022 12 L CA -0.751 54.142 54.840 0.089 0.000 0.812 12 L CB 1.610 43.660 42.059 -0.016 0.000 1.257 12 L HN -0.012 8.133 8.230 0.067 0.126 0.435 13 E N 0.878 121.208 120.200 0.216 0.000 2.664 13 E HA 0.055 4.507 4.350 0.169 0.000 0.245 13 E C 0.787 177.518 176.600 0.219 0.000 1.016 13 E CA -0.950 55.560 56.400 0.184 0.000 0.963 13 E CB 0.942 30.691 29.700 0.081 0.000 1.360 13 E HN 0.122 8.575 8.360 0.156 0.000 0.472 14 G N -1.719 107.080 108.800 -0.002 0.000 2.141 14 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.231 14 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.231 14 G C -0.776 174.125 174.900 0.001 0.000 0.984 14 G CA 0.355 45.455 45.100 -0.001 0.000 0.660 14 G HN 0.219 8.507 8.290 -0.002 0.000 0.525 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.341 4.340 0.002 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 8.270 8.270 0.001 0.000 0.535